Molecule card · MolClass #26162

14744306

14744306: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14744306Antifungal Pump Inhibitors · compound_name
MolClass ID: 26162
InChIKey: SCJCLTCLYYYMGS-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=O)N2C=CC=CC2(=C1(C#N))
Standard InChI: InChI=1S/C11H8N2O/c1-8-6-11(14)13-5-3-2-4-10(13)9(8)7-12/h2-6H,1H3
Stored Murcko scaffold: C1=C[CH]N2C=CC=CC2=C1

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

17387970#26081
17386342#27074
17386341#38222
17388343#40271

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 184.194 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.475; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 14744306